2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid

C14H23N3O3 — CID 115288194

IUPAC2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
SMILESCC(CC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-9(14(2,3)4)6-11(18)16-12(13(19)20)10-7-15-17(5)8-10/h7-9,12H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyWAFOTIPMAJBVRP-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.73
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid

2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid (PubChem CID 115288194) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
PubChem CID115288194
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
SMILESCC(CC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-9(14(2,3)4)6-11(18)16-12(13(19)20)10-7-15-17(5)8-10/h7-9,12H,6H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyWAFOTIPMAJBVRP-UHFFFAOYSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-[[2-(4-methylphenyl)acetyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288221
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288119
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid (CID 115288194) is 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid is CC(CC(=O)NC(C(=O)O)c1cnn(C)c1)C(C)(C)C.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid?
The InChIKey is WAFOTIPMAJBVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(14(2,3)4)6-11(18)16-12(13(19)20)10-7-15-17(5)8-10/h7-9,12H,6H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid?
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid has a molecular weight of 281.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid is sourced from PubChem (CID 115288194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).